Atomic-scale simulation of martensitic phase transformations in NiAl

Lazarev, N. P.; Abromeit, C.; Schäublin, R.; Gotthardt, R.

doi:10.1016/j.msea.2007.05.105

Cited by 13 publications

(6 citation statements)

References 16 publications

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“…We attribute the large theoretical hysteresis to (1) the absence of heterogeneous nucleation sites such as defects and (2) the prevention of active habit planes as the size of the simulation cell is tiny compared to that of experimental samples. The importance of heterogeneous nucleation sites was reported in previous MD simulations on the phase transition of a NiAl shapememory alloy [84][85][86][87][88]. These works also resulted in a large thermal hysteresis (≈1000 K) if simulations were started using defect-free crystals, in accordance with our present finding.…”

Section: B Temperature-induced Phase Transition Of Pure Tisupporting

confidence: 92%

“…These works also resulted in a large thermal hysteresis (≈1000 K) if simulations were started using defect-free crystals, in accordance with our present finding. Further simulations considering various kinds of defects, such as a dislocation [85], a grain boundary [84,88], an antiphase boundary [85], and a free surface [85,86], confirmed that such defects can significantly reduce the thermal hysteresis window. Figure 11(a) also illustrates the occurrence of a solid-liquid phase transition upon continued heating of the solid phase to higher temperatures.…”

Section: B Temperature-induced Phase Transition Of Pure Timentioning

confidence: 85%

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Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

2015

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Phase transitions in nickel-titanium shape-memory alloys are investigated by means of atomistic simulations. A second nearest-neighbor modified embedded-atom method interatomic potential for the binary nickel-titanium system is determined by improving the unary descriptions of pure nickel and pure titanium, especially regarding the physical properties at finite temperatures. The resulting potential reproduces accurately the hexagonal-close-packed to body-centered-cubic phase transition in Ti and the martensitic B2-B19 transformation in equiatomic NiTi. Subsequent large-scale molecular-dynamics simulations validate that the developed potential can be successfully applied for studies on temperature-and stress-induced martensitic phase transitions related to core applications of shape-memory alloys. A simulation of the temperature-induced phase transition provides insights into the effect of sizes and constraints on the formation of nanotwinned martensite structures with multiple domains. A simulation of the stress-induced phase transition of a nanosized pillar indicates a full recovery of the initial structure after the loading and unloading processes, illustrating a superelastic behavior of the target system.

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Section: B Temperature-induced Phase Transition Of Pure Tisupporting

confidence: 92%

Section: B Temperature-induced Phase Transition Of Pure Timentioning

confidence: 85%

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

2015

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“…This demonstrates the significant effect of the system size on the microstructure formed during atomistic simulations of martensitic transformations. Other examples and discussions of this effect can be found in [6][7][8]18].…”

Section: Effects Of Crystalline Defects On the Transformationmentioning

confidence: 98%

“…Several authors applied molecular dynamics (MD) and Monte Carlo simulations to study mechanisms of the martensitic transformation in NiAl, see for example [5][6][7][8][9][10][11]. These studies have demonstrated the reversibility of the transformation, the temperature hysteresis and the effect of applied stresses.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys

Pun

Mishin

2010

J. Phys.: Condens. Matter

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Using molecular dynamics simulations with an embedded-atom interatomic potential, we study the effect of chemical composition and uniaxial mechanical stresses on the martensitic phase transformation in Ni-rich NiAl alloys. The martensitic phase has a tetragonal crystal structure and can contain multiple twins arranged in domains and plates. The transformation is reversible and is characterized by a significant temperature hysteresis. The magnitude of the hysteresis depends on the chemical composition and stress. We show that applied compressive and tensile stresses reduce and can even eliminate the hysteresis. Crystalline defects such as free surfaces, dislocations and anti-phase boundaries reduce the martensitic transformation temperature and affect the microstructure of the martensite. Their effect can be explained by heterogeneous nucleation of the new phase in defected regions.

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“…In such scenarios, atomistic simulation techniques, such as density functional theory (DFT) calculations and molecular dynamics (MD), could well support the experimental observations and even discover new attributes and their origins. For instance, numerous investigations employing large-scale MD simulations have effectively revealed origins to several phenomena [ 44 , 45 , 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 , 62 , 63 , 64 , 65 , 66 , 67 ]. For an MD simulation, an interatomic potential for the system of interest is essential, but the performance of the potential is another crucial aspect that is dependent on the model it is based on and the parameter fitting.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential

Lee

Chun

2022

Materials

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A new second nearest-neighbor modified embedded-atom model-based PtTi binary interatomic potential was developed by improving the pure Pt unary descriptions of the pre-existing interatomic potential. Specifically, the interatomic potential was developed focusing on the shape memory-associated phenomena and the properties of equiatomic PtTi, which has potential applications as a high-temperature shape memory alloy. The simulations using the developed interatomic potential reproduced the physical properties of the equiatomic PtTi and various intermetallic compound/alloy compositions and structures. Large-scale molecular dynamic simulations of single crystalline and nanocrystalline configurations were performed to examine the temperature- and stress-induced martensitic transformations. The results show good consistency with the experiments and demonstrate the reversible phase transformation of PtTi SMA between the cubic B2 austenite and the orthorhombic B19 martensite phases. In addition, the importance of anisotropy, constraint and the orientation of grains on the transformation temperature, mechanical response, and microstructure of SMA are presented.

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Atomic-scale simulation of martensitic phase transformations in NiAl

Cited by 13 publications

References 16 publications

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

Molecular dynamics simulation of the martensitic phase transformation in NiAl alloys

Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential

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